HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.514 | 8.853 | 25.210 | 85.15 | 89.36 | 86.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.336 | 8.879 | 24.750 | 85.01 | 87.66 | 87.70 | -1161.424 eV | 1.06% | Download CIF |
| MACE-OFF | P-1 (2) | 7.144 | 8.761 | 24.605 | 83.19 | 88.91 | 85.94 | -94867.706 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 7.515 | 8.862 | 25.226 | 85.08 | 89.38 | 86.20 | -1159.544 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.348 | 8.458 | 23.025 | 98.03 | 94.86 | 94.08 | -1161.526 eV | 6.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.232 | 8.322 | 22.761 | 96.05 | 96.07 | 93.07 | -94867.475 kJ/mol | 6.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.417 | 8.610 | 23.259 | 96.59 | 97.29 | 92.84 | -1159.271 eV | 6.16% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.